4,5-dimethyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-6-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]cyclohepta-1,3,5-triene-1-carboxamide

C23H30F3N3O — CID 123523693

IUPAC4,5-dimethyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-6-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]cyclohepta-1,3,5-triene-1-carboxamide
SMILESCC1=CC=C(C(=O)NC2=CC=C(CN3CCN(C)CC3)CC2C(F)(F)F)CC=C1C
InChIInChI=1S/C23H30F3N3O/c1-16-4-7-19(8-5-17(16)2)22(30)27-21-9-6-18(14-20(21)23(24,25)26)15-29-12-10-28(3)11-13-29/h4-7,9,20H,8,10-15H2,1-3H3,(H,27,30)
InChIKeyWFMYFLPLITXBSL-UHFFFAOYSA-N
MW421.51 g/mol
LogP3.97
Rot. Bonds4

About 4,5-dimethyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-6-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]cyclohepta-1,3,5-triene-1-carboxamide

4,5-dimethyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-6-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]cyclohepta-1,3,5-triene-1-carboxamide (PubChem CID 123523693) has the molecular formula C23H30F3N3O and a molecular weight of 421.51 g/mol. Its IUPAC name is 4,5-dimethyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-6-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]cyclohepta-1,3,5-triene-1-carboxamide.

Molecular Properties

Compound Name4,5-dimethyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-6-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]cyclohepta-1,3,5-triene-1-carboxamide
PubChem CID123523693
Molecular FormulaC23H30F3N3O
Molecular Weight421.51 g/mol
Exact Mass421.23
IUPAC Name4,5-dimethyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-6-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]cyclohepta-1,3,5-triene-1-carboxamide
SMILESCC1=CC=C(C(=O)NC2=CC=C(CN3CCN(C)CC3)CC2C(F)(F)F)CC=C1C
InChIInChI=1S/C23H30F3N3O/c1-16-4-7-19(8-5-17(16)2)22(30)27-21-9-6-18(14-20(21)23(24,25)26)15-29-12-10-28(3)11-13-29/h4-7,9,20H,8,10-15H2,1-3H3,(H,27,30)
InChIKeyWFMYFLPLITXBSL-UHFFFAOYSA-N
XLogP3.97
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.51
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4,5-dimethyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-6-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]cyclohepta-1,3,5-triene-1-carboxamide?
The IUPAC name of 4,5-dimethyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-6-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]cyclohepta-1,3,5-triene-1-carboxamide (CID 123523693) is 4,5-dimethyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-6-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]cyclohepta-1,3,5-triene-1-carboxamide.
What is the SMILES notation for 4,5-dimethyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-6-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]cyclohepta-1,3,5-triene-1-carboxamide?
The canonical SMILES for 4,5-dimethyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-6-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]cyclohepta-1,3,5-triene-1-carboxamide is CC1=CC=C(C(=O)NC2=CC=C(CN3CCN(C)CC3)CC2C(F)(F)F)CC=C1C.
What is the InChIKey of 4,5-dimethyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-6-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]cyclohepta-1,3,5-triene-1-carboxamide?
The InChIKey is WFMYFLPLITXBSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30F3N3O/c1-16-4-7-19(8-5-17(16)2)22(30)27-21-9-6-18(14-20(21)23(24,25)26)15-29-12-10-28(3)11-13-29/h4-7,9,20H,8,10-15H2,1-3H3,(H,27,30).
What are the key properties of 4,5-dimethyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-6-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]cyclohepta-1,3,5-triene-1-carboxamide?
4,5-dimethyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-6-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]cyclohepta-1,3,5-triene-1-carboxamide has a molecular weight of 421.51 g/mol, XLogP of 3.97, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-6-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]cyclohepta-1,3,5-triene-1-carboxamide is sourced from PubChem (CID 123523693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).